ethyl 4-[5-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]furan-2-yl]benzoate

C23H16F3NO4 — CID 21374061

IUPACethyl 4-[5-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)Nc4cc(C(F)(F)F)ccc43)o2)cc1
InChIInChI=1S/C23H16F3NO4/c1-2-30-22(29)14-5-3-13(4-6-14)20-10-8-16(31-20)12-18-17-9-7-15(23(24,25)26)11-19(17)27-21(18)28/h3-12H,2H2,1H3,(H,27,28)/b18-12+
InChIKeyOBJPJJARFXRZTG-LDADJPATSA-N
MW427.38 g/mol
LogP5.63
Rot. Bonds4

About ethyl 4-[5-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]furan-2-yl]benzoate

ethyl 4-[5-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 21374061) has the molecular formula C23H16F3NO4 and a molecular weight of 427.38 g/mol. Its IUPAC name is ethyl 4-[5-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]furan-2-yl]benzoate
PubChem CID21374061
Molecular FormulaC23H16F3NO4
Molecular Weight427.38 g/mol
Exact Mass427.10
IUPAC Nameethyl 4-[5-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)Nc4cc(C(F)(F)F)ccc43)o2)cc1
InChIInChI=1S/C23H16F3NO4/c1-2-30-22(29)14-5-3-13(4-6-14)20-10-8-16(31-20)12-18-17-9-7-15(23(24,25)26)11-19(17)27-21(18)28/h3-12H,2H2,1H3,(H,27,28)/b18-12+
InChIKeyOBJPJJARFXRZTG-LDADJPATSA-N
XLogP5.63
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.38
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-[5-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]furan-2-yl]benzoate with MolForge

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Related Compounds

methyl 4-[5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate
CID 6532942
methyl 4-[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate
CID 4963846
(3E)-6-chloro-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one
CID 66553955
ethyl 4-[5-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 3121498
ethyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 1344390
ethyl 4-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 6283210
ethyl 4-[5-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 50872794
4-[(5E)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 126196806
ethyl 4-[5-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 1359879
(3Z)-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one
CID 124672233
3-[5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3642662
ethyl 4-[5-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 1016221

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]furan-2-yl]benzoate (CID 21374061) is ethyl 4-[5-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)Nc4cc(C(F)(F)F)ccc43)o2)cc1.
What is the InChIKey of ethyl 4-[5-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]furan-2-yl]benzoate?
The InChIKey is OBJPJJARFXRZTG-LDADJPATSA-N. The full InChI is InChI=1S/C23H16F3NO4/c1-2-30-22(29)14-5-3-13(4-6-14)20-10-8-16(31-20)12-18-17-9-7-15(23(24,25)26)11-19(17)27-21(18)28/h3-12H,2H2,1H3,(H,27,28)/b18-12+.
What are the key properties of ethyl 4-[5-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]furan-2-yl]benzoate?
ethyl 4-[5-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 427.38 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 21374061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).